MMsINC Database Search


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MMsINC code: MMs02817017

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

OCC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)9-1-7(3-18)8(2-9)4-19/h5-9,18-19H,1-4H2,(H2,13,14,15)/t7-,8+,9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8338 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.69805	SlogP: 0.0559	Reactive groups: 0

Topological Properties
Globularity: 0.135942	Sterimol/B1: 2.46073	Sterimol/B2: 3.92966	Sterimol/B3: 4.98785
Sterimol/B4: 5.40435	Sterimol/L: 13.7281

Surface and Volume Properties
Accessible surface: 478.549	Positive charged surface: 384.486	Negative charged surface: 94.0632	Volume: 243.125
Hydrophobic surface: 220.257	Hydrophilic surface: 258.292

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.